1-phenylpiperazine-2-carboxylic acid

• ChemBase ID: 310480
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(C(=O)O)CNCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CNCCN1c1ccccc1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)10-8-12-6-7-13(10)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,14,15)
• InChIKey: UKNFEDAPNKSQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 1-phenylpiperazine-2-carboxylic acid
• Synonyms: 1-PHENYL-PIPERAZINE-2-CARBOXYLIC ACID; 1-phenylpiperazine-2-carboxylic acid

Database IDs

• CAS Number: 1214833-66-5
• MDL Number: MFCD07374331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2375114
• LogD (pH = 7.4): -1.2493277
• Log P: -1.2352457
• Molar Refractivity: 57.0719 cm^3
• Polarizability: 21.988005 Å^3
• Polar Surface Area: 52.57 Å^2
• Acid pKa: 3.543886
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%